Open Source infrastructure to establish new methods for the acquisition, storage and sharing of information in the field of chemical research: development of a decentralized electronic lab notebook that is connected to a repository for research data

在这个项目中，我们希望建立一个开放的基础设施，允许新的方法来获取数据，管理和存储以及提供信息。这应通过开发两个独立但兼容的IT系统来实现，即（1）电子实验室笔记本（ELN）和（2）化学网络存储库。有了该项目提供的仪器，将有可能将现代技术融入日常实验室工作，从而使研究人员能够增加可用数据的数量，质量和可访问性。该项目将为节省研究数据做出重要贡献，并以现代方式连接化学家（首先是化学，第二步是不同研究领域的研究人员）。新的模式设想将获取和记录以及出版和储存结合起来。通过优化的IT基础设施（此处为ELN），应在数据生成时直接防止数据丢失。详细地说，有必要将分析仪器集成到基于网络的实验室和信息管理系统（LIMS）中，并为反应及其结果编制电子规划和管理平台。这些IT结构将在本项目中开发，并在电子实验室笔记本（ELN）中进行总结，并免费提供。作为ELN功能的补充，研究数据的存储和索引将通过一个储存库实现，该储存库允许添加语义信息，例如元数据。后一种工具对于以用户友好的方式部署存档数据特别重要。通过这一点，人们能够在出版过程中引用一个共同的和独特的标识。存储库，作为本文所述项目的第二个模块，已经以基本软件的形式可用，但必须进行优化，以允许全球通用和专业长期存储的应用。基本结构必须通过附加功能的编程和安全包来完成，该安全包在保守的化学用户社区中提供信心。学术研究人员的访问和免费使用应为协作工作提供基础，它应允许研究人员之间提供研究数据和共享信息。ELN和存储库的连接对于在开放存取数据库中轻松传输电子存储数据至关重要，这将首次促进现有研究数据的结构化存储，而无需单个研究人员的额外工作。该项目为化学研究人员及其合作者提供了必要的特定于主题的基础设施，这是实现跨学科举措所需的（例如雷达和许多其他）。

Within this project, we want to establish an open access infrastructure that allows new methods for the acquisition of data, its management and storage and as well the provision of information. This shall be reached via the development of two independent but compatible IT-systems namely (1) an electronic lab notebook (ELN) and (2) a chemistry web-repository. With the instruments that will be provided by this project, the integration of modern techniques into the daily lab routine will be possible, thus that the researchers are able to increase the amount, the quality and the accessibility of available data. This project will make important contributions to save research data cost-effectively and to connect chemists (firstly chemistry and in a second step researchers of different research fields) in a modern way. The new model envisages a combination of acquisition and documentation as well as publication und storage. Via an optimized IT infrastructure (here ELN), the loss of data shall be prevented directly at the point of its generation. In detail, it is necessary to integrate analytical instruments in a web-based laboratory- and information management system (LIMS) and to program an electronic planning and management platform for reactions and their results. These IT structures will be developed within this project, summarized in an electronic lab notebook (ELN) and provided for free. As a completion to the functionalities of the ELN, the storage and indexing of research data will be reached via a repository which allows the addition of semantic information as e.g. metadata. The latter instrument is of particular importance for a user friendly deployment of the archived data. By this, one is able to refer to a common and distinct identification in the publishing process.The repository, as a second module of the herein described project is already available in form of a basic software but has to be optimized to allow a general worldwide usage and the application for professional long-term storage. The basic structure has to be completed via the programming of additional functionalities and a safety package that provides confidence within a conservative chemistry user community. The access and the free usage for academic researchers shall provide a basis for collaborative work, it shall allow the providing of research data and the sharing of information among researchers. The connection of ELN and repository, which is important for an easy transfer of electronically stored data in open access databases will ¿for the first time¿ foster the structured storage of available research data without additional work of the single researcher. This project delivers essential, subject-specific infrastructure for chemistry researchers and their collaborators which is needed for the realization of initiatives across the disciplines (e.g. RADAR and many others).